tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C26H29F2N5O6S — CID 142395681

About tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395681) has the molecular formula C26H29F2N5O6S and a molecular weight of 577.61 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395681
• Molecular Formula: C26H29F2N5O6S
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.18
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(=O)N4CCOCC4)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C26H29F2N5O6S/c1-25(2,3)39-24(35)33-15-12-16(33)14-32(13-15)23-30-19-18(5-4-17(20(19)37-23)21-29-6-11-40-21)38-26(27,28)22(34)31-7-9-36-10-8-31/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: NQQMOAUPCMRHPV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 110.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395681) is tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(=O)N4CCOCC4)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is NQQMOAUPCMRHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O6S/c1-25(2,3)39-24(35)33-15-12-16(33)14-32(13-15)23-30-19-18(5-4-17(20(19)37-23)21-29-6-11-40-21)38-26(27,28)22(34)31-7-9-36-10-8-31/h4-6,11,15-16H,7-10,12-14H2,1-3H3.

What are the key properties of tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 577.61 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).